Density of states (DOS) and partial density of states (PDOS) charts give a quick qualitative picture of the electronic structure of a material and sometimes they can be related directly to experimental spectroscopic results.
If you have calculated DOS for a spin polarized system with a non-zero initial spin and
the total spin is not optimized two charts will automatically be displayed,
<seedname> DOS Alpha.xcd and
<seedname> DOS Beta.xcd.
Materials Studio can produce DOS plots from any
.bands CASTEP output file. These files are hidden in the Project Explorer but a
.bands file is generated with every
.castep file. All the files that can be used in the analysis of the current
calculation will be presented in the results file selector. However, it is recommended that you create DOS
plots based on the results of a band structure calculation that only uses k-points in high-symmetry directions.
When evaluating DOS, use only the results of eigenvalues calculations on the Monkhorst-Pack grid. If you have more than one such set of results, for example, DOS and Optics, select the one with the highest density of k-points, i.e. the highest Monkhorst-Pack mesh parameters.
To create a DOS chart
seedname DOS.xcd, is created in the results folder.
Materials Studio produces PDOS plots for certain angular momenta on selected atoms. The Sum curve represents the local density of states (LDOS) when one atom is selected. If more than one atom is selected, the contributions in each angular momentum channel from all selected atoms are added together. When no atoms are selected the behavior is the same as if all atoms were selected.
PDOS analysis formalism is not valid for high energy states in the conduction band: PDOS representation will usually decay to zero at about 20 eV above the Fermi level. This is related to the fact that expansion of essentially free electron states in terms of a limited number of atomic-like basis functions is impossible to carry out with any degree of accuracy. Only the valence band and lower part of the conduction band are meaningful in the PDOS plot.
To create a PDOS chart
seedname PDOS.xcd, is created in the results folder.
You should rename this file to indicate the atoms on which it is based. In the
example above (see Figure 1) suitable names for the two files created might be
BN N PDOS.xcd and
BN B PDOS.xcd (the default names are
BN PDOS.xcd and
BN PDOS (2).xcd).
Phonon density of states
Density of states and partial density of states
Analyzing CASTEP results
Density of states selection - CASTEP Analysis dialog
Results file selector
CASTEP DOS Analysis Options dialog